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Title: Phonon anharmonicity of monoclinic zirconia and yttrium-stabilized zirconia

Abstract

Inelastic neutron scattering measurements on monoclinic zirconia (ZrO 2) and 8 mol% yttrium-stabilized zirconia were performed at temperatures from 300 to 1373 ωK. We reported temperature-dependent phonon densities of states (DOS) and Raman spectra obtained at elevated temperatures. First-principles lattice dynamics calculations with density functional theory gave total and partial phonon DOS curves and mode Grüneisen parameters. These mode Grüneisen parameters were used to predict the experimental temperature dependence of the phonon DOS with partial success. However, substantial anharmonicity was found at elevated temperatures, especially for phonon modes dominated by the motions of oxygen atoms. Yttrium-stabilized zirconia (YSZ) was somewhat more anharmonic and had a broader phonon spectrum at low temperatures, owing in part to defects in its structure. YSZ also has a larger vibrational entropy than monoclinic zirconia.

Authors:
 [1];  [2];  [2];  [3];  [2];  [2];  [2];  [4];  [2]
  1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science & Technology Division; California Inst. of Technology (CalTech), Pasadena, CA (United States). Dept. of Applied Physics and Materials Science
  2. California Inst. of Technology (CalTech), Pasadena, CA (United States). Dept. of Applied Physics and Materials Science
  3. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Instrument and Source Division
  4. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Quantum Condensed Matter Division
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Spallation Neutron Source (SNS)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1185764
Alternate Identifier(s):
OSTI ID: 1181636
Grant/Contract Number:  
AC05-00OR22725; FG02-03ER46055
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Physical Review. B, Condensed Matter and Materials Physics
Additional Journal Information:
Journal Volume: 91; Journal Issue: 14; Journal ID: ISSN 1098-0121
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS

Citation Formats

Li, Chen W., Smith, Hillary L., Lan, Tian, Niedziela, Jennifer L., Munoz, Jorge A., Keith, J. Brian, Mauger, L., Abernathy, Douglas L, and Fultz, B.. Phonon anharmonicity of monoclinic zirconia and yttrium-stabilized zirconia. United States: N. p., 2015. Web. doi:10.1103/PhysRevB.91.144302.
Li, Chen W., Smith, Hillary L., Lan, Tian, Niedziela, Jennifer L., Munoz, Jorge A., Keith, J. Brian, Mauger, L., Abernathy, Douglas L, & Fultz, B.. Phonon anharmonicity of monoclinic zirconia and yttrium-stabilized zirconia. United States. doi:10.1103/PhysRevB.91.144302.
Li, Chen W., Smith, Hillary L., Lan, Tian, Niedziela, Jennifer L., Munoz, Jorge A., Keith, J. Brian, Mauger, L., Abernathy, Douglas L, and Fultz, B.. Mon . "Phonon anharmonicity of monoclinic zirconia and yttrium-stabilized zirconia". United States. doi:10.1103/PhysRevB.91.144302. https://www.osti.gov/servlets/purl/1185764.
@article{osti_1185764,
title = {Phonon anharmonicity of monoclinic zirconia and yttrium-stabilized zirconia},
author = {Li, Chen W. and Smith, Hillary L. and Lan, Tian and Niedziela, Jennifer L. and Munoz, Jorge A. and Keith, J. Brian and Mauger, L. and Abernathy, Douglas L and Fultz, B.},
abstractNote = {Inelastic neutron scattering measurements on monoclinic zirconia (ZrO2) and 8 mol% yttrium-stabilized zirconia were performed at temperatures from 300 to 1373 ωK. We reported temperature-dependent phonon densities of states (DOS) and Raman spectra obtained at elevated temperatures. First-principles lattice dynamics calculations with density functional theory gave total and partial phonon DOS curves and mode Grüneisen parameters. These mode Grüneisen parameters were used to predict the experimental temperature dependence of the phonon DOS with partial success. However, substantial anharmonicity was found at elevated temperatures, especially for phonon modes dominated by the motions of oxygen atoms. Yttrium-stabilized zirconia (YSZ) was somewhat more anharmonic and had a broader phonon spectrum at low temperatures, owing in part to defects in its structure. YSZ also has a larger vibrational entropy than monoclinic zirconia.},
doi = {10.1103/PhysRevB.91.144302},
journal = {Physical Review. B, Condensed Matter and Materials Physics},
number = 14,
volume = 91,
place = {United States},
year = {Mon Apr 13 00:00:00 EDT 2015},
month = {Mon Apr 13 00:00:00 EDT 2015}
}

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Free Publicly Available Full Text
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Cited by: 6 works
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Works referenced in this record:

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996


Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996


Ab initiomolecular dynamics for liquid metals
journal, January 1993